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Compound Detail

CHEMBL4067973

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NC(=O)c1cccc(CCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067973
Phase Preclinical
Structure Type MOL
InChI Key HSCPXDPGPWYINM-NMNPZVDOSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
-1.14
ALogP
12
HBA
6
HBD
229.0
PSA (Ų)
0.16
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N8O6
MW 528.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.27

Activity Summary

IC50 6 meas. best 5.89
Kd 1 meas. best 5.57
Ki 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide N-methyltransferase
CHEMBL2346486
 Ki 7.05 7.05 89.1 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 5.89 5.89 1300.0 1
Nicotinamide N-methyltransferase
CHEMBL2346486
 Kd 5.57 5.57 2700.0 1
Nicotinamide N-methyltransferase
CHEMBL2346486
 IC50 5.36 5.105 4360.0 2
Protein arginine N-methyltransferase 7
CHEMBL3562175
 IC50 4.7 4.7 20000.0 1
RNA 5'-monophosphate methyltransferase
CHEMBL3588740
 IC50 4.4 4.4 40000.0 1
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide N-methyltransferase Ki = 89.13 nM 7.05 Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherich... 31589440
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 1300.0 nM 5.89 Inhibition of DOT1L (unknown origin) after 1 hr by filter-based assay 29320176
Nicotinamide N-methyltransferase Kd = 2700.0 nM 5.57 Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli... 29320176
Nicotinamide N-methyltransferase IC50 = 4360.0 nM 5.36 Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL2... 31265285
Nicotinamide N-methyltransferase IC50 = 14000.0 nM 4.85 Inhibition of human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 ... 29320176
Protein arginine N-methyltransferase 7 IC50 = 20000.0 nM 4.7 Inhibition of PRMT7 (unknown origin) using [3H]-SAM as co-factor by scintillatio... 29320176
RNA 5'-monophosphate methyltransferase IC50 = 40000.0 nM 4.4 Inhibition of BCDIN3D (unknown origin) using [3H]-SAM as co-factor by scintillat... 29320176
N-lysine methyltransferase SMYD2 IC50 = 62000.0 nM 4.21 Inhibition of SMYD2 (unknown origin) using [3H]-SAM as co-factor by scintillatio... 29320176

Literature References

PubMed DOI Target Context # Activities
29320176 10.1021/acs.jmedchem.7b01422 Nicotinamide N-methyltransferase 6
31265285 10.1021/acs.jmedchem.9b00413 Nicotinamide N-methyltransferase 2
29320176 10.1021/acs.jmedchem.7b01422 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
29320176 10.1021/acs.jmedchem.7b01422 Protein arginine N-methyltransferase 7 1
29320176 10.1021/acs.jmedchem.7b01422 RNA 5'-monophosphate methyltransferase 1
29320176 10.1021/acs.jmedchem.7b01422 N-lysine methyltransferase SMYD2 1
31265285 10.1021/acs.jmedchem.9b00413 HSC-2 1
31589440 10.1021/acs.jmedchem.9b01238 Nicotinamide N-methyltransferase 1

Data from ChEMBL 36 via Core Engine